3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 678900
• 分子式: C22H26ClFN2O2
• 平均质量: 404.9054432
• 单一同位素质量: 404.16668398
• SMILES: c1(CN2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H26ClFN2O2/c1-15-11-19(24)6-7-20(15)25-22(28)9-4-16-3-2-10-26(13-16)14-17-12-18(23)5-8-21(17)27/h5-8,11-12,16,27H,2-4,9-10,13-14H2,1H3,(H,25,28)
• InChIKey: BTPHUKIPMONUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.724321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1459854
• LogD (pH = 7.4): 3.7401998
• Log P: 4.03062
• 摩尔折射率: 112.4023 cm^3
• 极化性: 42.38109 Å^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.7
• LOG S: -5.49